Thesis. Two polarizable ion models are developed to describe the gas phase of metal dihalide molecules. Both models use electrostatic and repulsive interactions to predict molecular geometries and molecular constants. The first model is applied to the dihalides of the alkaline earths, group II-b metals, transition metals, group IV-a metals, and europium. In addition to the molecular geometry, bending frequencies are derived for most of these molecules. The second or linear'' model is applied to the alkaline eanth dihalides; equilibrium internuclear bond lengths, stretching force constants, and stretching frequencies are determined. (LK
We used three sets of individual interaction potentials for alkali and halide ions. The first was th...
We evaluate the ability of selected classical molecular models to describe the thermodynamic and str...
We determine a model of the ionic interactions in AX(4) compounds (where A is an atom in the actinid...
The bond and molecular polarizabilities are studied for the gas-phase metal halides using delta-func...
A model for the ionic interactions in polyvalent metal halides was originally built for chloroalumin...
We determine a model of the ionic interactions in RX3 compounds (where R is a metal in the rare-eart...
Metal trihalide (MX_3) systems represent a stern challenge in terms of constructing transferable pot...
We present an ionic model of binding which is aimed at quantitatively allowing for formation of boun...
Metal trihalide (MX3) systems represent a stern challenge in terms of constructing transferable pote...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
148-150Interionic forces in copper, silverand thalliu m halide molecu les have been calculated using...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
A simple ionic model including anion polarizability is developed for the Al2Cl6 molecular dimer and ...
The anomalous bending in the group 2 binary dihalides and the absence of this behavior in group 12 s...
We used three sets of individual interaction potentials for alkali and halide ions. The first was th...
We evaluate the ability of selected classical molecular models to describe the thermodynamic and str...
We determine a model of the ionic interactions in AX(4) compounds (where A is an atom in the actinid...
The bond and molecular polarizabilities are studied for the gas-phase metal halides using delta-func...
A model for the ionic interactions in polyvalent metal halides was originally built for chloroalumin...
We determine a model of the ionic interactions in RX3 compounds (where R is a metal in the rare-eart...
Metal trihalide (MX_3) systems represent a stern challenge in terms of constructing transferable pot...
We present an ionic model of binding which is aimed at quantitatively allowing for formation of boun...
Metal trihalide (MX3) systems represent a stern challenge in terms of constructing transferable pote...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
148-150Interionic forces in copper, silverand thalliu m halide molecu les have been calculated using...
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide i...
A simple ionic model including anion polarizability is developed for the Al2Cl6 molecular dimer and ...
The anomalous bending in the group 2 binary dihalides and the absence of this behavior in group 12 s...
We used three sets of individual interaction potentials for alkali and halide ions. The first was th...
We evaluate the ability of selected classical molecular models to describe the thermodynamic and str...
We determine a model of the ionic interactions in AX(4) compounds (where A is an atom in the actinid...